16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]

C60H35N3O2 — CID 146615744

About 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]

16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene] (PubChem CID 146615744) has the molecular formula C60H35N3O2 and a molecular weight of 829.96 g/mol. Its IUPAC name is 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene].

Molecular Properties

• Compound Name: 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]
• PubChem CID: 146615744
• Molecular Formula: C60H35N3O2
• Molecular Weight: 829.96 g/mol
• Exact Mass: 829.27
• IUPAC Name: 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]
• SMILES: c1ccc(-c2nc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4Oc4ccccc43)c3ccccc3-6)cc(-c3cccc4c3oc3ccccc34)n2)cc1
• InChI: InChI=1S/C60H35N3O2/c1-3-16-36(17-4-1)57-46-33-44-39-20-7-9-24-47(39)60(48-25-10-13-28-55(48)64-56-29-14-11-26-49(56)60)50(44)34-43(46)45-32-38(30-31-51(45)61-57)52-35-53(63-59(62-52)37-18-5-2-6-19-37)42-23-15-22-41-40-21-8-12-27-54(40)65-58(41)42/h1-35H
• InChIKey: IZGRHDWDGIUXLO-UHFFFAOYSA-N
• XLogP: 15.21
• TPSA: 61.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.96
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]?

The IUPAC name of 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene] (CID 146615744) is 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene].

What is the SMILES notation for 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]?

The canonical SMILES for 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene] is c1ccc(-c2nc(-c3ccc4nc(-c5ccccc5)c5cc6c(cc5c4c3)C3(c4ccccc4Oc4ccccc43)c3ccccc3-6)cc(-c3cccc4c3oc3ccccc34)n2)cc1.

What is the InChIKey of 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]?

The InChIKey is IZGRHDWDGIUXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3O2/c1-3-16-36(17-4-1)57-46-33-44-39-20-7-9-24-47(39)60(48-25-10-13-28-55(48)64-56-29-14-11-26-49(56)60)50(44)34-43(46)45-32-38(30-31-51(45)61-57)52-35-53(63-59(62-52)37-18-5-2-6-19-37)42-23-15-22-41-40-21-8-12-27-54(40)65-58(41)42/h1-35H.

What are the key properties of 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene]?

16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene] has a molecular weight of 829.96 g/mol, XLogP of 15.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(6-dibenzofuran-4-yl-2-phenylpyrimidin-4-yl)-21-phenylspiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-xanthene] is sourced from PubChem (CID 146615744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).